QuartataWeb 1.0

49 known interactions (drugs) of input target (HSP90AA1): Heat shock protein HSP 90-alpha

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter
1	Experimental	SmallMoleculeDrug	DB04505	8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine	COC1=C(OC)C(OC)=C(Cl)C(CC2=NC3=C(N)N=CN=C3N2CCCC#C)=C1
2	Experimental	SmallMoleculeDrug	DB07324	3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE	CC1=CC(=NC(N)=N1)C#CC1=C(CNN2C=COC2=O)C=CC=C1
3	Experimental	SmallMoleculeDrug	DB03093	8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine	COC1=CC(CC2=NC3=NC(F)=NC(N)=C3N2)=C(OC)C=C1
4	Experimental	SmallMoleculeDrug	DB08197	(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime	[H][C@]1(C\C(=N/O)C2=C(C1)N=C(N)N=C2C)C1=CC=C(F)C=C1C1=CC=CN=C1
5	Experimental; Investigational	SmallMoleculeDrug	DB04216	Quercetin	OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1
6	Experimental	SmallMoleculeDrug	DB07317	(3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one	O=C1OCC\C1=C/NC1=CC=CC=C1
7	Investigational	SmallMoleculeDrug	DB12442	Alvespimycin	[H]/C1=C([H])/[C@]([H])(OC)[C@@]([H])(OC(O)=N)\C(C)=C([H])\[C@]([H])(C)[C@@]([H])(O)[C@]([H])(C[C@]([H])(C)CC2=C(NCCN(C)C)C(=O)C=C(N=C(O)\C(C)=C\1/[H])C2=O)OC
8	Experimental	SmallMoleculeDrug	DB02550	8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-2-Fluoro-9-Pent-4-Ylnyl-9h-Purin-6-Ylamine	COC1=C(OC)C(OC)=C(Cl)C(CC2=NC3=C(N)N=C(F)N=C3N2CCCC#C)=C1
9	Experimental	SmallMoleculeDrug	DB06957	4-CHLORO-6-(4-{4-[4-(METHYLSULFONYL)BENZYL]PIPERAZIN-1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL	CS(=O)(=O)C1=CC=C(CN2CCN(CC2)C2=C(NN=C2)C2=CC(Cl)=C(O)C=C2O)C=C1
10	Experimental	SmallMoleculeDrug	DB06969	2-amino-4-[2,4-dichloro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide	CCNC(=O)C1=CC2=C(N=C(N)N=C2S1)C1=C(Cl)C=C(Cl)C(OCCN2CCCC2)=C1
11	Experimental	SmallMoleculeDrug	DB04588	N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE	NS(=O)(=O)C1=CC=C(CNC(=O)C2=C(NN=C2)C2=CC(Cl)=C(O)C=C2O)C=C1
12	Experimental	SmallMoleculeDrug	DB08443	2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol	OC1=CC(O)=C(C(=O)N2C=CC=C2)C(O)=C1
13	Experimental	SmallMoleculeDrug	DB06964	5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE	CCNC(=O)C1=NOC(=C1C1=CC=C(OC)C=C1)C1=C(O)C=C(O)C(Cl)=C1
14	Experimental	SmallMoleculeDrug	DB06961	5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[4-(morpholin-4-ylmethyl)phenyl]isoxazole-3-carboxamide	CCNC(=O)C1=NOC(=C1C1=CC=C(CN2CCOCC2)C=C1)C1=C(O)C=C(O)C(Cl)=C1
15	Experimental	SmallMoleculeDrug	DB07601	4-chloro-6-{5-[(2-morpholin-4-ylethyl)amino]-1,2-benzisoxazol-3-yl}benzene-1,3-diol	OC1=CC(O)=C(Cl)C=C1C1=NOC2=C1C=C(NCCN1CCOCC1)C=C2
16	Experimental	SmallMoleculeDrug	DB02754	9-Butyl-8-(3,4,5-Trimethoxybenzyl)-9h-Purin-6-Amine	CCCCN1C(CC2=CC(OC)=C(OC)C(OC)=C2)=NC2=C(N)N=CN=C12
17	Experimental	SmallMoleculeDrug	DB08786	4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine	COCCOC1=NC(N)=NC(C)=C1
18	Experimental; Investigational	SmallMoleculeDrug	DB02424	Geldanamycin	[H]/C1=C([H])/[C@]([H])(OC)[C@@]([H])(OC(O)=N)\C(C)=C([H])\[C@]([H])(C)[C@@]([H])(O)[C@]([H])(C[C@]([H])(C)CC2=C(OC)C(=O)C=C(N=C(O)\C(C)=C\1/[H])C2=O)OC
19	Experimental	SmallMoleculeDrug	DB07100	4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL	OC1=CC(O)=C(Cl)C=C1C1=C(C=NN1)N1CCNCC1
20	Experimental	SmallMoleculeDrug	DB06956	N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE	CC(=O)C1=CC=C(NC(=O)C2=C(NN=C2)C2=CC(Cl)=C(O)C=C2O)C=C1
21	Experimental	SmallMoleculeDrug	DB02840	4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid	CCC1=C(O)C=C(O)C(=C1)C1=NNC(C(O)=O)=C1C1=CC=C2OCOC2=C1
22	Experimental	SmallMoleculeDrug	DB08557	2-[(2-methoxyethyl)amino]-4-(4-oxo-1,2,3,4-tetrahydro-9H-carbazol-9-yl)benzamide	COCCNC1=CC(=CC=C1C(N)=O)N1C2=C(C3=CC=CC=C13)C(=O)CCC2
23	Experimental	SmallMoleculeDrug	DB08442	4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol	[H][C@@]1(CCCN1C(=O)C1=C(O)C=C(O)C=C1)C1=CC=CC=C1C
24	Approved; Investigational	SmallMoleculeDrug	DB09221	Polaprezinc	[Zn++].[H][C@@](CC1=CN=CN1)([N-]C(=O)CCN)C([O-])=O
25	Experimental	SmallMoleculeDrug	DB03137	8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9-Pent-9h-Purin-6-Ylamine	COC1=CC(CC2=NC3=C(N)N=C(F)N=C3N2CCCC#C)=C(OC)C=C1
26	Experimental	SmallMoleculeDrug	DB03749	4-(1h-Imidazol-4-Yl)-3-(5-Ethyl-2,4-Dihydroxy-Phenyl)-1h-Pyrazole	CCC1=C(O)C=C(O)C(=C1)C1=NNC=C1C1=CNC=N1
27	Approved; Investigational	SmallMoleculeDrug	DB00716	Nedocromil	CCCC1=C2N(CC)C(=CC(=O)C2=CC2=C1OC(=CC2=O)C(O)=O)C(O)=O
28	Investigational	SmallMoleculeDrug	DB05134	Tanespimycin	[H]/C1=C([H])/[C@]([H])(OC)[C@@]([H])(OC(O)=N)C(C)=C([H])[C@]([H])(C)[C@@]([H])(O)[C@]([H])(C[C@]([H])(C)CC2=C(NCC=C)C(=O)C=C(N=C(O)\C(C)=C\1/[H])C2=O)OC
29	Experimental	SmallMoleculeDrug	DB08789	2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE	CCNC(=O)C1=CC2=C(N=C(N)N=C2S1)C1=C(Cl)C=C(Cl)C=C1
30	Experimental	SmallMoleculeDrug	DB07325	N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE	CC1=NC(N)=NC(CNS(=O)(=O)C2=CC(N\C=C3/CCOC3=O)=CC=C2)=C1
31	Experimental	SmallMoleculeDrug	DB08788	3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE	CCOC1=CC=C(C=C1)C1=C(C#N)C(N)=NC2=C1C(N)=C(S2)C(N)=O
32	Experimental	SmallMoleculeDrug	DB08194	4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine	CC1=NC(N)=NC2=C1CSCC2
33	Experimental	SmallMoleculeDrug	DB02359	9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine	CCCCN1C(CC2=CC(OC)=CC=C2OC)=NC2=C(N)N=CN=C12
34	Experimental	SmallMoleculeDrug	DB07319	6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE	NC1=NC(=NC(N)=N1)C1=CC2=CC=CC=C2C=C1Br
35	Experimental	SmallMoleculeDrug	DB08436	8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-	CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=CN=C12
36	Experimental	SmallMoleculeDrug	DB07594	4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL)-3-METHYL-1H-PYRAZOL-5-YL]-6-ETHYLBENZENE-1,3-DIOL	CCC1=C(O)C=C(O)C(=C1)C1=C(C(C)=NN1)C1=CC=C2OCCOC2=C1
37	Experimental	SmallMoleculeDrug	DB07502	4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol	OC1=CC2=C(C=C1)C(=NO2)C1=CC(Br)=C(O)C=C1O
38	Experimental	SmallMoleculeDrug	DB03809	9-Butyl-8-(3-Methoxybenzyl)-9h-Purin-6-Amine	CCCCN1C(CC2=CC=CC(OC)=C2)=NC2=C(N)N=CN=C12
39	Investigational	SmallMoleculeDrug	DB06070	SNX-5422	CC1(C)CC2=C(C(=NN2C2=CC(N[C@H]3CC[C@@H](CC3)OC(=O)CN)=C(C=C2)C(N)=O)C(F)(F)F)C(=O)C1
40	Experimental	SmallMoleculeDrug	DB03504	9-Butyl-8-(2-Chloro-3,4,5-Trimethoxy-Benzyl)-9h-Purin-6-Ylamine	CCCCN1C(CC2=CC(OC)=C(OC)C(OC)=C2Cl)=NC2=C(N)N=CN=C12
41	Approved; Investigational	SmallMoleculeDrug	DB09130	Copper	[Cu]
42	Experimental	SmallMoleculeDrug	DB06958	5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE	CCNC(=O)C1=NNC(=C1N1CCNCC1)C1=CC(Cl)=C(O)C=C1O
43	Experimental	SmallMoleculeDrug	DB03899	9-Butyl-8-(4-Methoxybenzyl)-9h-Purin-6-Amine	CCCCN1C(CC2=CC=C(OC)C=C2)=NC2=C(N)N=CN=C12
44	Experimental	SmallMoleculeDrug	DB07495	5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDE	CCNC(=O)C1=NNC(=C1C1=CC=C(OC)C=C1)C1=CC(Cl)=C(O)C=C1O
45	Approved; Investigational	SmallMoleculeDrug	DB00615	Rifabutin	CO[C@H]1\C=C\O[C@@]2(C)OC3=C(C2=O)C2=C(C(O)=C3C)C(=O)C(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C1NC3(CCN(CC3)CC(C)C)N=C21
46	Experimental	SmallMoleculeDrug	DB04254	8-Benzo[1,3]Dioxol-,5-Ylmethyl-9-Butyl-2-Fluoro-9h-Purin-6-Ylamine	CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=C(F)N=C12
47	Experimental	SmallMoleculeDrug	DB07877	8-(6-BROMO-BENZO[1,3]DIOXOL-5-YLSULFANYL)-9-(3-ISOPROPYLAMINO-PROPYL)-ADENINE	CC(C)NCCCN1C(SC2=C(Br)C=C3OCOC3=C2)=NC2=C1N=CN=C2N
48	Experimental	SmallMoleculeDrug	DB04054	9-Butyl-8-(2,5-Dimethoxy-Benzyl)-2-Fluoro-9h-Purin-6-Ylamine	CCCCN1C(CC2=C(OC)C=CC(OC)=C2)=NC2=C(N)N=C(F)N=C12
49	Experimental	SmallMoleculeDrug	DB08787	4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine	NC1=NC(=C(C=N1)\N=N\C1=CC=CC=C1)C1=C(Cl)C=C(Cl)C=C1

20 predicted interactions (drugs) of input target (HSP90AA1): Heat shock protein HSP 90-alpha

No.	Group	Type	Drug ID	Drug Name	SMILES ⇨ TargetHunter	Confidence score
1	Approved; Investigational	SmallMoleculeDrug	DB01593	Zinc	[Zn]	55.5%
2	Investigational; Nutraceutical	SmallMoleculeDrug	DB00171	ATP	NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O	47.2%
3	Approved	SmallMoleculeDrug	DB06637	Dalfampridine	NC1=CC=NC=C1	40.6%
4	Approved; Investigational	BiotechDrug	DB00108	Natalizumab	NA	37.0%
5	Approved; Investigational	BiotechDrug	DB00028	Immune Globulin Human	NA	36.4%
6	Experimental	SmallMoleculeDrug	DB08465	2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DIHYDROXYBENZOATE	COC1=CC(N)=C(OC)C(CCOC(=O)C2=C(O)C=C(O)C(Cl)=C2)=C1OC	35.7%
7	Experimental	SmallMoleculeDrug	DB08153	(5E)-14-CHLORO-15,17-DIHYDROXY-4,7,8,9,10,11-HEXAHYDRO-2-BENZOXACYCLOPENTADECINE-1,12(3H,13H)-DIONE	OC1=CC(O)=C2C(CC(=O)CCCCC\C=C\CCOC2=O)=C1Cl	34.9%
8	Experimental	SmallMoleculeDrug	DB08464	METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE	COC(=O)C1=C(CCC(=O)NC2=C(O)C=C(OC)C(O)=C2)C(Cl)=C(O)C=C1O	33.1%
9	Approved; Investigational	SmallMoleculeDrug	DB01109	Heparin	NA	32.6%
10	Experimental	SmallMoleculeDrug	DB08045	4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL	NCCCOC1=CC=C(C=C1)C1=C(NN=C1)C1=CC(Cl)=C(O)C=C1O	31.8%
11	Approved; Investigational	SmallMoleculeDrug	DB01248	Docetaxel	[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C4=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1	31.6%
12	Experimental	SmallMoleculeDrug	DB02021	Fidarestat	[H][C@]1(C[C@]2(N=C(O)N=C2O)C2=C(O1)C=CC(F)=C2)C(O)=N	30.6%
13	Experimental	SmallMoleculeDrug	DB03127	Benzamidine	NC(=[NH2+])C1=CC=CC=C1	30.2%
14	Approved	SmallMoleculeDrug	DB01091	Butenafine	CN(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=CC2=CC=CC=C12	29.6%
15	Experimental	SmallMoleculeDrug	DB01727	Isocitric Acid	O[C@@H]([C@H](CC(O)=O)C(O)=O)C(O)=O	29.3%
16	Approved	SmallMoleculeDrug	DB00594	Amiloride	NC(N)=NC(=O)C1=C(N)N=C(N)C(Cl)=N1	29.1%
17	Approved	SmallMoleculeDrug	DB09089	Trimebutine	CCC(COC(=O)C1=CC(OC)=C(OC)C(OC)=C1)(N(C)C)C1=CC=CC=C1	28.9%
18	Experimental	SmallMoleculeDrug	DB02527	Cyclic Adenosine Monophosphate	NC1=NC=NC2=C1N=CN2[C@@H]1O[C@@H]2COP(O)(=O)O[C@H]2[C@H]1O	28.4%
19	Approved; Investigational	SmallMoleculeDrug	DB11363	Alectinib	CCC1=CC2=C(C=C1N1CCC(CC1)N1CCOCC1)C(C)(C)C1=C(C3=C(N1)C=C(C=C3)C#N)C2=O	28.0%
20	Approved	SmallMoleculeDrug	DB01592	Iron	[Fe]	27.9%